کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7957816 1513865 2018 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Accelerating band gap prediction for solar materials using feature selection and regression techniques
ترجمه فارسی عنوان
پیش بینی سرعت شکاف باند برای مواد خورشیدی با استفاده از تکنیک انتخاب و رگرسیون
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
چکیده انگلیسی
We present a novel approach to apply machine learning techniques to build a more robust prediction model for band-gap energies (BG-E) of chalcopyrites, a class of materials for energy applications in the fields of solar energy, photocatalysis, and thermoelectrics. Guided by knowledge from domain experts and by previous works on the field, we aim to accelerate the discovery of new solar materials. Our objectives are two folds: (i) Identify the optimal set of features that best describes a given predicted variable. (ii) Boost prediction accuracy via applying various regression algorithms. Ordinary Least Square, Partial Least Square and Lasso regressions, combined with well adjusted feature selection techniques are applied and tested to predict the band gap energy of chalcopyrites materials. Compared to the results reported in Zeng et al. (2002), Suh et al. (1999, 2004), and Dey et al. (2014), our approach shows that learning and using only a subset of relevant features can improve the prediction accuracy by about 40%.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 147, May 2018, Pages 304-315
نویسندگان
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